Evolutionary algorithms for conformational analysis: vitamine E case study vitamine read vitamin

摘要

Summary form only given. A new genetic algorithm for conformational analysis, field of pharmacy related to discovery and design of new drugs, is proposed. The objective is to find the optimal spatial configuration of a molecule, which corresponds to finding its energy minimum by rotation of torsion angles. Different evolutionary mechanisms have been studied and experimentally evaluated in order to fine-tune our algorithm. Finally the proposed solution is successfully applied to vitamin E.